CID 131821708

Dtxsid301344028

Structural Information

Molecular Formula
C51H78NO8P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C51H78NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3)4)60-51(54)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22,25-28,31-34,37-40,49H,5-6,11-12,17-18,23-24,29-30,35-36,41-48H2,1-4H3,(H,55,56)/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-,39-37-,40-38-
InChIKey
ZLEQEUYMEGTJJO-YQUFLDPUSA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

863.5465 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.553776 302.8
[M+Na]+ 886.535718 312.1
[M-H]- 862.539224 301.0
[M+NH4]+ 881.580323 315.7
[M+K]+ 902.509658 313.7
[M+H-H2O]+ 846.543760 294.5
[M+HCOO]- 908.544701 307.6
[M+CH3COO]- 922.560351 305.9
[M+Na-2H]- 884.521166 283.7
[M]+ 863.54595142 300.8
[M]- 863.54704858 300.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.